Resolving Cryogenic and Hypersonic Rarefied Flows via Deep Learning-Accelerated Lennard-Jones DSMC

TL;DR

This paper introduces a machine learning-accelerated framework integrating Lennard-Jones potentials into DSMC simulations, enabling high-fidelity modeling of cryogenic and hypersonic rarefied flows with improved accuracy over traditional models.

Contribution

The authors develop a universal Variable Effective Diameter model and employ a Deep Operator Network to efficiently simulate Lennard-Jones interactions within DSMC, bridging molecular physics and large-scale kinetic simulations.

Findings

Validated on shock wave problems in helium and argon.

Predicted shear stress differences in cryogenic Couette flow.

Captured physical effects missed by traditional models.

Abstract

Integrating a physically realistic Lennard Jones LJ potential into Direct Simulation Monte Carlo DSMC has long been hindered by the high cost of evaluating detailed scattering dynamics. We present a high-fidelity, machine-learning-accelerated framework that bridges rigorous molecular physics and large-scale kinetic simulation, implemented within Bird standard DSMC algorithm suite. Two challenges are solved incorporating LJ consistent properties into DSMC total cross-section formulation, and replacing the expensive particle scattering step with a surrogate model. First, we develop a universal Variable Effective Diameter model via local viscosity matching, capturing attractive repulsive interactions over a wide temperature range an advance over traditional models restricted to narrow thermal bands. Second, we employ a Deep Operator Network as a fast, accurate substitute for the LJ scattering integral, enabling efficient high-precision collisions. The resulting framework exposes physical effects often missed by standard models and is validated on three canonical problems: shock waves in helium and argon, supersonic Couette flow with cryogenic walls, and hypersonic cylinder flow at two Mach numbers. In the argon shock case, we show that while the Variable Hard Sphere VHS model fails to match the experimental density profile, its velocity distribution function closely follows the LJ prediction. In low temperature supersonic Couette flow, the LJ model predicts smaller shear stress than VHS, underscoring the dominant influence of long-range attractive forces in cryogenic shear layers.